The short answer: contact the corresponding author(s) of the literature
and ask them if they can provide that data.
The long answer:
You could try the following to see if you can get what you want.
1. Start with the NiAs structure [
https://chemistry.osu.edu/~woodward/ch754/struct/NiAs.htm ]:
username@computername:~/wiendata/NiS$ ls
NiS.struct
username@computername:~/wiendata/NiS$ sed -n '2p' NiS.struct
H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc <= Shows that NiS structure
file with NiAs parameters has space group 194.
2. Split the Ni equivalent positions into non-equivalent ones.
Use the structeditor (refer to section "9.26 structeditor" in the WIEN2k
usersguide) to split all the positions:
username@computername:~/wiendata/NiS$ octave
GNU Octave, version 3.8.1
...
octave:1> s=loadstruct('NiS.struct');
octave:2> p=makeprimitive(s);
octave:3> savestruct(p,'NiS.struct_prim');
octave:4> exit
Use a text editor (like gedit) to label the positions that you want to
be non-equivalent
(similar to constructing a supercell [
http://www.wien2k.at/reg_user/faq/supercells.html ]):
username@computername:~/wiendata/NiS$ sed -n '7p' NiS.struct_prim
Ni NPT= 781 R0=.000050000 RMT= 2.31000 Z: 28.00000 <=
Without special label
username@computername:~/wiendata/NiS$ sed -n '13p' NiS.struct_prim
Ni NPT= 781 R0=.000050000 RMT= 2.31000 Z: 28.00000
username@computername:~/wiendata/NiS$ gedit NiS.struct_prim
username@computername:~/wiendata/NiS$ sed -n '7p' NiS.struct_prim
Ni1 NPT= 781 R0=.000050000 RMT= 2.31000 Z: 28.00000 <= With
special label. WARNING: make sure you maintain the formatting (e.g.,
file spacing), else use StructGen.
username@computername:~/wiendata/NiS$ sed -n '13p' NiS.struct_prim
Ni2 NPT= 781 R0=.000050000 RMT= 2.31000 Z: 28.00000 <= Shows
that one blank space was removed and 2 was added after Ni.
username@computername:~/wiendata/NiS$ mv NiS.struct NiS.struct_orig
username@computername:~/wiendata/NiS$ cp NiS.struct_prim NiS.struct
or an alternative method is to:
open NiS.struct in StructGen of w2web
select 'H' for the Lattice
click 'Save Structure'
click 'continue editing'
click 'split' next to Pos2 for the Ni atom (Atom 1)
enter 1 in the special label box (second box) for Atom 1 (Ni atom with
position 0, 0, 0)
enter 2 in the special label box after Atom 2 (Ni atom with the position
0, 0, 0.5)
3. Use the sgroup program to find and generate a structure file with the
new space group:
username@computername:~/wiendata/NiS$ x sgroup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
username@computername:~/wiendata/NiS$ cp NiS.struct_sgroup NiSafm.struct
username@computername:~/wiendata/NiS$ sed -n '2p' NiSafm.struct
H LATTICE,NONEQUIV.ATOMS: 3 164 P-3m1<= sgroup found and generated a
structure file with space group 164, which seems to be what you are
looking for.
You would still need to take NiSafm.struct, adjust it for your lattice
constants (as you did not provide them), run init_lapw to make sure it
passes all the checks, and look at it in XCrySDen to verify that it is
still the same structure that is being used in the literature.
On 3/6/2016 1:36 PM, ABDERRAHMANE REGGAD wrote:
Dear wien2k's users
I'm going to do the antiferromagnetic calculation of the NiS compound
which has the NiAs structure in the non magnetic state (space group:
195 ;atomic positions : Ni 2a 0, 0, 0 S 2c 1/3, 2/3, 1/4)
The antiferromagnetic structure , as i found in the literature, has
the space group number of 164 which a subgroup of the first one .
I need to know how to get the atomic poistions of the
antoferromagnetic strucure.
Best wishes
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
NiS
H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc
MODE OF CALC=RELA unit=ang
6.821914 6.821914 9.501547 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
Ni NPT= 781 R0=0.00005000 RMT= 2.3100 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.75000000
S NPT= 781 R0=0.00010000 RMT= 2.0200 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
1
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
12
0 1 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
13
0-1 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
14
-1 1 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
15
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
16
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
17
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
18
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
20
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
22
1-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
23
1 0 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
24
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